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5 COMPUTATIONAL METHODOLOGY Molecular simulation has reached a stage where it can be reliably used for a large array of equilibrium and non-equilibrium properties of molecular liquids. The purpose of this chapter is to present the technical details of the Monte Carlo simulation and molecular dynamics. The two most widely used methods for atomic-level modelling of fluids Monte Carlo statistical mechanics and molecular dynamics have been used in our studies in the supercritical region. Both procedures typically have the same system setup including representation of molecules as collections of atom-centred interaction sites, utilization of classical force fields for the potential energy terms, and implementation of periodic boundary conditions. The principal differences are in the modes of sampling the configuration space available to the system. For MC, a new configuration is generated by selecting a random molecule, translating it, rotating it. Acceptance of the new configuration is determined by the Metropolis sampling algorithm; application over enough configurations yields properly Boltzmann- weighted averages for structure and thermodynamic properties. For MD, new configurations are generated by application of Newton's equations of motion to all atoms simultaneously over a small time step to determine the new atomic positions and velocities. In both cases, the force field controls the total energy (MC) and forces (MD), which determine the evolution of the systems. In our simulations, we used both of the methods. 70PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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